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38 #ifndef BASIS_FUNC_EXTENT_1EL_HEADER
39 #define BASIS_FUNC_EXTENT_1EL_HEADER
int noOfSimplePrimitives
Definition: basisinfo.h:93
Treal template_blas_sqrt(Treal x)
Definition of the main floating-point datatype used; the ergo_real type.
int noOfBasisFuncs
Definition: basisinfo.h:120
Constants for the number pi and some related numbers like sqrt(pi).
Code for determining extent of basis functions, for 1-electron integral evaluation.
Definition: basisinfo.h:50
int compute_extent_for_all_basis_funcs_1el(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxCharge, ergo_real threshold)
Definition: basis_func_extent_1el.cc:49
Definition: exponent_list.h:56
#define LOG_CAT_ERROR
Definition: output.h:47
ExponentList class for keeping track of a set of unique exponents in Gaussian functions,...
double ergo_real
Definition: realtype.h:69
Definition: basisinfo.h:112
int noOfExponents
Definition: exponent_list.h:58
ergo_real maxAbsCoeff
Definition: exponent_list.h:51
Treal template_blas_fabs(Treal x)
ergo_real exponent
Definition: exponent_list.h:50
#define pi
Definition: pi.h:57
int compute_extent_for_all_basis_funcs_1el(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxCharge, ergo_real threshold)
Definition: basis_func_extent_1el.cc:49
int get_list_of_available_exponents(const BasisInfoStruct &basisInfo)
Definition: exponent_list.cc:43
DistributionSpecStruct * simplePrimitiveList
Definition: basisinfo.h:123
int simplePrimitiveIndex
Definition: basisinfo.h:94
Treal template_blas_log(Treal x)
Definition: basisinfo.h:85
Code for setting up basis functions starting from shells.
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
#define LOG_AREA_INTEGRALS
Definition: output.h:60
unique_exponent_struct list[MAX_NO_OF_UNIQUE_EXPONENTS]
Definition: exponent_list.h:59
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
Functionality for writing output messages to a text file.